1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]

C25H27NO2S — CID 56651873

IUPAC1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
SMILESCOc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H27NO2S/c1-27-21-9-7-20(8-10-21)24-22-11-16-28-25(23(22)18-29-24)12-14-26(15-13-25)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3
InChIKeyHUYGISWFIHJNNH-UHFFFAOYSA-N
MW405.56 g/mol
LogP5.49
Rot. Bonds4

About 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]

1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] (PubChem CID 56651873) has the molecular formula C25H27NO2S and a molecular weight of 405.56 g/mol. Its IUPAC name is 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine].

Molecular Properties

Compound Name1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
PubChem CID56651873
Molecular FormulaC25H27NO2S
Molecular Weight405.56 g/mol
Exact Mass405.18
IUPAC Name1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]
SMILESCOc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H27NO2S/c1-27-21-9-7-20(8-10-21)24-22-11-16-28-25(23(22)18-29-24)12-14-26(15-13-25)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3
InChIKeyHUYGISWFIHJNNH-UHFFFAOYSA-N
XLogP5.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The IUPAC name of 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] (CID 56651873) is 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine].
What is the SMILES notation for 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The canonical SMILES for 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] is COc1ccc(-c2scc3c2CCOC32CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
The InChIKey is HUYGISWFIHJNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2S/c1-27-21-9-7-20(8-10-21)24-22-11-16-28-25(23(22)18-29-24)12-14-26(15-13-25)17-19-5-3-2-4-6-19/h2-10,18H,11-17H2,1H3.
What are the key properties of 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine]?
1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] has a molecular weight of 405.56 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-1-(4-methoxyphenyl)spiro[6,7-dihydrothieno[3,4-c]pyran-4,4'-piperidine] is sourced from PubChem (CID 56651873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).